4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide

C47H50Br2F4N8O8S — CID 167313541

About 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide

4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide (PubChem CID 167313541) has the molecular formula C47H50Br2F4N8O8S and a molecular weight of 1122.83 g/mol. Its IUPAC name is 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
• PubChem CID: 167313541
• Molecular Formula: C47H50Br2F4N8O8S
• Molecular Weight: 1122.83 g/mol
• Exact Mass: 1120.18
• IUPAC Name: 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(N(NC(=O)c3cc(Br)c(C)nc3N3CCC(F)(F)CC3)C(=O)c3cc(Br)c(C)nc3N3CCC(F)(F)CC3)ccn2)c(OC)c1
• InChI: InChI=1S/C47H50Br2F4N8O8S/c1-28-37(48)24-35(42(55-28)58-17-12-46(50,51)13-18-58)44(62)57-61(45(63)36-25-38(49)29(2)56-43(36)59-19-14-47(52,53)15-20-59)32-11-16-54-41(21-32)70(64,65)60(26-30-7-9-33(66-3)22-39(30)68-5)27-31-8-10-34(67-4)23-40(31)69-6/h7-11,16,21-25H,12-15,17-20,26-27H2,1-6H3,(H,57,62)
• InChIKey: SBNCJYBEWNHBOY-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 168.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.83
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The IUPAC name of 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide (CID 167313541) is 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide.

What is the SMILES notation for 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The canonical SMILES for 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2cc(N(NC(=O)c3cc(Br)c(C)nc3N3CCC(F)(F)CC3)C(=O)c3cc(Br)c(C)nc3N3CCC(F)(F)CC3)ccn2)c(OC)c1.

What is the InChIKey of 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

The InChIKey is SBNCJYBEWNHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50Br2F4N8O8S/c1-28-37(48)24-35(42(55-28)58-17-12-46(50,51)13-18-58)44(62)57-61(45(63)36-25-38(49)29(2)56-43(36)59-19-14-47(52,53)15-20-59)32-11-16-54-41(21-32)70(64,65)60(26-30-7-9-33(66-3)22-39(30)68-5)27-31-8-10-34(67-4)23-40(31)69-6/h7-11,16,21-25H,12-15,17-20,26-27H2,1-6H3,(H,57,62).

What are the key properties of 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide?

4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide has a molecular weight of 1122.83 g/mol, XLogP of 8.90, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]-[[5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carbonyl]amino]amino]-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 167313541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).